element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:40:53 -341.155817 2.4128 BFGS: 1 15:40:53 -341.528252 2.4008 BFGS: 2 15:40:53 -342.692836 2.3999 BFGS: 3 15:40:54 -343.434352 2.3923 BFGS: 4 15:40:54 -344.022074 2.3764 BFGS: 5 15:40:54 -344.468286 2.3569 BFGS: 6 15:40:54 -345.195205 2.3558 BFGS: 7 15:40:54 -345.611099 2.3350 BFGS: 8 15:40:54 -346.009165 2.3140 BFGS: 9 15:40:54 -346.391604 2.2929 BFGS: 10 15:40:54 -346.760276 2.2717 BFGS: 11 15:40:55 -347.116772 2.2504 BFGS: 12 15:40:55 -347.462463 2.2291 BFGS: 13 15:40:55 -347.798533 2.2077 BFGS: 14 15:40:55 -348.126013 2.1863 BFGS: 15 15:40:55 -348.445803 2.1649 BFGS: 16 15:40:55 -348.758688 2.1434 BFGS: 17 15:40:55 -349.466899 2.1519 BFGS: 18 15:40:55 -349.771300 2.1303 BFGS: 19 15:40:55 -350.070215 2.1088 BFGS: 20 15:40:55 -350.364241 2.0874 BFGS: 21 15:40:55 -351.488982 2.1205 BFGS: 22 15:40:55 -351.774847 2.1015 BFGS: 23 15:40:56 -352.472339 2.0811 BFGS: 24 15:40:56 -352.735291 2.0624 BFGS: 25 15:40:56 -352.982249 2.0441 BFGS: 26 15:40:56 -353.209872 2.0259 BFGS: 27 15:40:56 -353.422530 2.0079 BFGS: 28 15:40:56 -353.630305 1.9899 BFGS: 29 15:40:56 -353.828418 1.9723 BFGS: 30 15:40:56 -354.021118 1.9554 BFGS: 31 15:40:57 -354.208999 1.9391 BFGS: 32 15:40:57 -354.393266 1.9235 BFGS: 33 15:40:57 -354.574944 1.9088 BFGS: 34 15:40:57 -354.754931 1.8948 BFGS: 35 15:40:57 -354.933991 1.8817 BFGS: 36 15:40:57 -355.112760 1.8692 BFGS: 37 15:40:57 -355.291755 1.8574 BFGS: 38 15:40:57 -355.471396 1.8462 BFGS: 39 15:40:57 -355.652023 1.8356 BFGS: 40 15:40:57 -355.833920 1.8254 BFGS: 41 15:40:57 -356.017326 1.8156 BFGS: 42 15:40:57 -356.202454 1.8062 BFGS: 43 15:40:57 -356.389494 1.7970 BFGS: 44 15:40:57 -356.578627 1.7879 BFGS: 45 15:40:57 -356.770027 1.7790 BFGS: 46 15:40:57 -357.367354 1.7933 BFGS: 47 15:40:57 -357.592001 1.7829 BFGS: 48 15:40:57 -357.813300 1.7723 BFGS: 49 15:40:57 -358.035265 1.7615 BFGS: 50 15:40:57 -358.259449 1.7504 BFGS: 51 15:40:58 -358.486728 1.7389 BFGS: 52 15:40:58 -358.717728 1.7269 BFGS: 53 15:40:58 -358.952973 1.7143 BFGS: 54 15:40:58 -359.192956 1.7008 BFGS: 55 15:40:58 -359.438161 1.6864 BFGS: 56 15:40:58 -359.689050 1.6708 BFGS: 57 15:40:58 -359.946043 1.6538 BFGS: 58 15:40:58 -360.209451 1.6352 BFGS: 59 15:40:58 -360.888024 1.6351 BFGS: 60 15:40:58 -361.160172 1.6138 BFGS: 61 15:40:58 -361.404290 1.5932 BFGS: 62 15:40:58 -361.625112 1.5732 BFGS: 63 15:40:58 -361.827398 1.5536 BFGS: 64 15:40:58 -362.015242 1.5344 BFGS: 65 15:40:58 -362.192093 1.5155 BFGS: 66 15:40:58 -362.360729 1.4968 BFGS: 67 15:40:58 -362.523288 1.4783 BFGS: 68 15:40:58 -362.681366 1.4598 BFGS: 69 15:40:58 -362.836139 1.4414 BFGS: 70 15:40:58 -362.988480 1.4230 BFGS: 71 15:40:58 -363.139044 1.4046 BFGS: 72 15:40:58 -363.288336 1.3862 BFGS: 73 15:40:58 -363.436753 1.3677 BFGS: 74 15:40:58 -363.584615 1.3491 BFGS: 75 15:40:58 -363.732184 1.3305 BFGS: 76 15:40:58 -363.879683 1.3117 BFGS: 77 15:40:58 -364.027298 1.2927 BFGS: 78 15:40:58 -364.175191 1.2736 BFGS: 79 15:40:58 -364.323500 1.2544 BFGS: 80 15:40:58 -364.836071 1.2392 BFGS: 81 15:40:58 -365.008106 1.2141 BFGS: 82 15:40:58 -365.907944 1.1828 BFGS: 83 15:40:58 -365.692908 1.1530 BFGS: 84 15:40:58 -366.231640 1.1373 BFGS: 85 15:40:58 -367.125819 1.1527 BFGS: 86 15:40:58 -367.300615 1.1377 BFGS: 87 15:40:58 -367.867093 1.1488 BFGS: 88 15:40:58 -368.456528 1.1761 BFGS: 89 15:40:59 -368.687105 1.1562 BFGS: 90 15:40:59 -368.907522 1.1365 BFGS: 91 15:40:59 -369.520062 1.1518 BFGS: 92 15:40:59 -369.732277 1.1315 BFGS: 93 15:40:59 -369.937531 1.1109 BFGS: 94 15:40:59 -370.136505 1.0896 BFGS: 95 15:40:59 -370.329719 1.0679 BFGS: 96 15:40:59 -370.517557 1.0455 BFGS: 97 15:40:59 -370.700292 1.0225 BFGS: 98 15:40:59 -370.878113 0.9988 BFGS: 99 15:40:59 -371.051135 0.9746 BFGS: 100 15:40:59 -371.218514 0.9499 BFGS: 101 15:40:59 -371.379407 0.9249 BFGS: 102 15:40:59 -371.534304 0.8996 BFGS: 103 15:40:59 -371.683719 0.8741 BFGS: 104 15:40:59 -371.828179 0.8482 BFGS: 105 15:40:59 -371.968224 0.8221 BFGS: 106 15:40:59 -372.104401 0.7956 BFGS: 107 15:40:59 -372.237257 0.7687 BFGS: 108 15:40:59 -372.367338 0.7415 BFGS: 109 15:40:59 -372.494520 0.7183 BFGS: 110 15:40:59 -372.617263 0.7249 BFGS: 111 15:40:59 -372.735686 0.7243 BFGS: 112 15:40:59 -372.849904 0.7153 BFGS: 113 15:40:59 -372.960011 0.6969 BFGS: 114 15:40:59 -373.066060 0.6679 BFGS: 115 15:40:59 -373.168038 0.6271 BFGS: 116 15:40:59 -373.265837 0.5733 BFGS: 117 15:40:59 -373.359222 0.5092 BFGS: 118 15:40:59 -373.447790 0.4866 BFGS: 119 15:40:59 -373.530915 0.4646 BFGS: 120 15:40:59 -373.607715 0.4428 BFGS: 121 15:40:59 -373.677050 0.4208 BFGS: 122 15:40:59 -373.737743 0.3974 BFGS: 123 15:41:00 -373.789303 0.3713 BFGS: 124 15:41:00 -373.615027 0.3037 BFGS: 125 15:41:00 -373.645004 0.3236 BFGS: 126 15:41:00 -373.667597 0.3495 BFGS: 127 15:41:00 -373.686331 0.3602 BFGS: 128 15:41:00 -373.499050 0.3490 BFGS: 129 15:41:00 -373.519773 0.3136 BFGS: 130 15:41:00 -373.544879 0.2655 BFGS: 131 15:41:00 -373.563163 0.2012 BFGS: 132 15:41:00 -373.783775 0.1603 BFGS: 133 15:41:00 -373.788195 0.1480 BFGS: 134 15:41:00 -373.803122 0.1935 BFGS: 135 15:41:00 -373.810322 0.2164 BFGS: 136 15:41:00 -373.605936 0.2148 BFGS: 137 15:41:00 -373.608288 0.2005 BFGS: 138 15:41:00 -373.613789 0.1410 BFGS: 139 15:41:00 -373.615771 0.1168 BFGS: 140 15:41:00 -373.618764 0.1263 BFGS: 141 15:41:00 -373.619921 0.1352 BFGS: 142 15:41:00 -373.621428 0.1183 BFGS: 143 15:41:00 -373.622769 0.0913 BFGS: 144 15:41:00 -373.624511 0.0866 BFGS: 145 15:41:00 -373.626429 0.0808 BFGS: 146 15:41:00 -373.628666 0.0770 BFGS: 147 15:41:00 -373.630573 0.0721 BFGS: 148 15:41:00 -373.631904 0.0507 BFGS: 149 15:41:00 -373.632775 0.0385 BFGS: 150 15:41:00 -373.633380 0.0431 BFGS: 151 15:41:00 -373.633680 0.0246 BFGS: 152 15:41:00 -373.633761 0.0203 BFGS: 153 15:41:00 -373.633783 0.0198 BFGS: 154 15:41:00 -373.633796 0.0191 BFGS: 155 15:41:00 -373.633805 0.0185 BFGS: 156 15:41:00 -373.633812 0.0179 BFGS: 157 15:41:01 -373.633816 0.0176 BFGS: 158 15:41:01 -373.633818 0.0175 BFGS: 159 15:41:01 -373.633819 0.0175 BFGS: 160 15:41:01 -373.633820 0.0175 BFGS: 161 15:41:01 -373.633821 0.0175 BFGS: 162 15:41:01 -373.633824 0.0174 BFGS: 163 15:41:01 -373.633831 0.0182 BFGS: 164 15:41:01 -373.633846 0.0204 BFGS: 165 15:41:01 -373.633875 0.0222 BFGS: 166 15:41:01 -373.633929 0.0226 BFGS: 167 15:41:01 -373.634019 0.0200 BFGS: 168 15:41:01 -373.634160 0.0178 BFGS: 169 15:41:01 -373.634358 0.0233 BFGS: 170 15:41:01 -373.634584 0.0206 BFGS: 171 15:41:01 -373.634762 0.0110 BFGS: 172 15:41:01 -373.634845 0.0096 BFGS: 173 15:41:01 -373.634871 0.0119 BFGS: 174 15:41:01 -373.634881 0.0146 BFGS: 175 15:41:01 -373.634887 0.0167 BFGS: 176 15:41:01 -373.634889 0.0176 BFGS: 177 15:41:01 -373.634891 0.0186 BFGS: 178 15:41:01 -373.634891 0.0186 BFGS: 179 15:41:01 -373.634893 0.0185 BFGS: 180 15:41:01 -373.634894 0.0182 BFGS: 181 15:41:01 -373.634900 0.0173 BFGS: 182 15:41:01 -373.634911 0.0173 BFGS: 183 15:41:01 -373.634938 0.0217 BFGS: 184 15:41:02 -373.634983 0.0226 BFGS: 185 15:41:02 -373.635031 0.0156 BFGS: 186 15:41:02 -373.635053 0.0052 BFGS: 187 15:41:02 -373.635057 0.0007 BFGS: 188 15:41:02 -373.635057 0.0001 BFGS: 189 15:41:02 -373.635057 0.0000 BFGS: 190 15:41:02 -373.635057 0.0000 BFGS: 191 15:41:02 -373.635057 0.0000 BFGS: 192 15:41:02 -373.635057 0.0000 BFGS: 193 15:41:02 -373.635057 0.0000 Minimization converged after 193 steps. Maximum force component: 8.245174296789285e-09 eV/Angstrom Maximum stress component: 1.5058114019496476e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.76007110e-36 5.63102393e-35 3.17171729e-01] [0.00000000e+00 0.00000000e+00 8.17171729e-01] [2.31741048e-34 4.18875783e-34 6.82828271e-01] [7.08820960e-35 8.64452404e-35 1.82828271e-01] [3.33333333e-01 6.66666667e-01 3.20529901e-01] [6.66666667e-01 3.33333333e-01 8.20529901e-01] [6.66666667e-01 3.33333333e-01 6.79470099e-01] [3.33333333e-01 6.66666667e-01 1.79470099e-01] [5.35129885e-01 7.02597702e-02 2.50000000e-01] [9.29740230e-01 4.64870115e-01 2.50000000e-01] [5.35129885e-01 4.64870115e-01 2.50000000e-01] [4.64870115e-01 9.29740230e-01 7.50000000e-01] [7.02597702e-02 5.35129885e-01 7.50000000e-01] [4.64870115e-01 5.35129885e-01 7.50000000e-01] [7.96340737e-01 5.92681475e-01 2.50000000e-01] [4.07318525e-01 2.03659263e-01 2.50000000e-01] [7.96340737e-01 2.03659263e-01 2.50000000e-01] [2.03659263e-01 4.07318525e-01 7.50000000e-01] [5.92681475e-01 7.96340737e-01 7.50000000e-01] [2.03659263e-01 7.96340737e-01 7.50000000e-01] [5.42330027e-01 8.46600546e-02 6.33532170e-01] [9.15339945e-01 4.57669973e-01 6.33532170e-01] [5.42330027e-01 4.57669973e-01 6.33532170e-01] [4.57669973e-01 9.15339945e-01 1.33532170e-01] [8.46600546e-02 5.42330027e-01 1.33532170e-01] [4.57669973e-01 5.42330027e-01 1.33532170e-01] [8.46600546e-02 5.42330027e-01 3.66467830e-01] [4.57669973e-01 9.15339945e-01 3.66467830e-01] [4.57669973e-01 5.42330027e-01 3.66467830e-01] [9.15339945e-01 4.57669973e-01 8.66467830e-01] [5.42330027e-01 8.46600546e-02 8.66467830e-01] [5.42330027e-01 4.57669973e-01 8.66467830e-01] [8.76284652e-01 7.52569304e-01 1.39704343e-01] [2.47430696e-01 1.23715348e-01 1.39704343e-01] [8.76284652e-01 1.23715348e-01 1.39704343e-01] [1.23715348e-01 2.47430696e-01 6.39704343e-01] [7.52569304e-01 8.76284652e-01 6.39704343e-01] [1.23715348e-01 8.76284652e-01 6.39704343e-01] [7.52569304e-01 8.76284652e-01 8.60295657e-01] [1.23715348e-01 2.47430696e-01 8.60295657e-01] [1.23715348e-01 8.76284652e-01 8.60295657e-01] [2.47430696e-01 1.23715348e-01 3.60295657e-01] [8.76284652e-01 7.52569304e-01 3.60295657e-01] [8.76284652e-01 1.23715348e-01 3.60295657e-01] [2.81648212e-01 9.52194239e-01 6.46267368e-02] [4.78057615e-02 3.29453973e-01 6.46267368e-02] [6.70546027e-01 7.18351788e-01 6.46267368e-02] [7.18351788e-01 4.78057615e-02 5.64626737e-01] [9.52194239e-01 6.70546027e-01 5.64626737e-01] [3.29453973e-01 2.81648212e-01 5.64626737e-01] [9.52194239e-01 2.81648212e-01 9.35373263e-01] [3.29453973e-01 4.78057615e-02 9.35373263e-01] [7.18351788e-01 6.70546027e-01 9.35373263e-01] [4.78057615e-02 7.18351788e-01 4.35373263e-01] [6.70546027e-01 9.52194239e-01 4.35373263e-01] [2.81648212e-01 3.29453973e-01 4.35373263e-01] [7.18351788e-01 4.78057615e-02 9.35373263e-01] [9.52194239e-01 6.70546027e-01 9.35373263e-01] [3.29453973e-01 2.81648212e-01 9.35373263e-01] [2.81648212e-01 9.52194239e-01 4.35373263e-01] [4.78057615e-02 3.29453973e-01 4.35373263e-01] [6.70546027e-01 7.18351788e-01 4.35373263e-01] [4.78057615e-02 7.18351788e-01 6.46267368e-02] [6.70546027e-01 9.52194239e-01 6.46267368e-02] [2.81648212e-01 3.29453973e-01 6.46267368e-02] [9.52194239e-01 2.81648212e-01 5.64626737e-01] [3.29453973e-01 4.78057615e-02 5.64626737e-01] [7.18351788e-01 6.70546027e-01 5.64626737e-01]] cellpar = Cell([[9.525548129733878, 4.244880352277878e-17, 3.7382264394836717e-37], [-4.762774064866939, 8.249366665320878, -1.290875386929801e-36], [-1.243858606541576e-36, 4.781519484842636e-36, 15.608096317600555]]) forces = [[-3.13097188e-31 -5.42300238e-31 -6.52216549e-09] [ 1.54102522e-31 -2.43611435e-30 -6.52216549e-09] [-2.50477751e-30 1.98689463e-45 6.52216549e-09] [ 7.82742971e-31 -2.71150119e-31 6.52216549e-09] [-6.57084042e-46 2.52589815e-45 8.24517430e-09] [-6.57084042e-46 2.52589815e-45 8.24517430e-09] [ 1.56548594e-31 -2.71150119e-31 -8.24517430e-09] [-3.13097188e-31 -2.52729340e-45 -8.24517430e-09] [ 1.74385333e-25 -1.22855330e-09 2.56512854e-31] [ 1.06395837e-09 6.14276649e-10 -2.56512854e-31] [-1.06395837e-09 6.14276649e-10 -2.56512854e-31] [-1.74385333e-25 1.22855330e-09 -1.64410039e-46] [-1.06395837e-09 -6.14276649e-10 3.20641067e-31] [ 1.06395837e-09 -6.14276649e-10 -1.28256427e-31] [ 1.12903661e-24 -5.30278061e-09 7.09639840e-46] [ 4.59234272e-09 2.65139031e-09 2.56512854e-31] [-4.59234272e-09 2.65139031e-09 5.13025708e-31] [-1.12903661e-24 5.30278061e-09 1.28256427e-31] [-4.59234272e-09 -2.65139031e-09 -2.56512854e-31] [ 4.59234272e-09 -2.65139031e-09 -5.13025708e-31] [-1.03489929e-25 3.48220391e-09 -1.71218238e-09] [-3.01567705e-09 -1.74110196e-09 -1.71218238e-09] [ 3.01567705e-09 -1.74110196e-09 -1.71218238e-09] [-6.38707294e-26 -3.48220391e-09 -1.71218238e-09] [ 3.01567705e-09 1.74110196e-09 -1.71218238e-09] [-3.01567705e-09 1.74110196e-09 -1.71218238e-09] [ 3.01567705e-09 1.74110196e-09 1.71218238e-09] [ 3.49719577e-25 -3.48220391e-09 1.71218238e-09] [-3.01567705e-09 1.74110196e-09 1.71218238e-09] [-3.01567705e-09 -1.74110196e-09 1.71218238e-09] [-1.82358919e-25 3.48220391e-09 1.71218238e-09] [ 3.01567705e-09 -1.74110196e-09 1.71218238e-09] [ 5.60063779e-26 -5.57831947e-10 1.84044434e-09] [ 4.83096637e-10 2.78915974e-10 1.84044434e-09] [-4.83096637e-10 2.78915974e-10 1.84044434e-09] [-2.20961366e-25 5.57831947e-10 1.84044434e-09] [-4.83096637e-10 -2.78915974e-10 1.84044434e-09] [ 4.83096637e-10 -2.78915974e-10 1.84044434e-09] [-4.83096637e-10 -2.78915974e-10 -1.84044434e-09] [-1.07705166e-25 5.57831947e-10 -1.84044434e-09] [ 4.83096637e-10 -2.78915974e-10 -1.84044434e-09] [ 4.83096637e-10 2.78915974e-10 -1.84044434e-09] [ 1.07705166e-25 -5.57831947e-10 -1.84044434e-09] [-4.83096637e-10 2.78915974e-10 -1.84044434e-09] [ 3.93236773e-09 1.14369018e-10 1.53168922e-09] [-2.06523034e-09 3.34834585e-09 1.53168922e-09] [-1.86713739e-09 -3.46271486e-09 1.53168922e-09] [-3.93236773e-09 -1.14369018e-10 1.53168922e-09] [ 2.06523034e-09 -3.34834585e-09 1.53168922e-09] [ 1.86713739e-09 3.46271486e-09 1.53168922e-09] [-1.86713739e-09 3.46271486e-09 -1.53168922e-09] [ 3.93236773e-09 -1.14369018e-10 -1.53168922e-09] [-2.06523034e-09 -3.34834585e-09 -1.53168922e-09] [ 1.86713739e-09 -3.46271486e-09 -1.53168922e-09] [-3.93236773e-09 1.14369018e-10 -1.53168922e-09] [ 2.06523034e-09 3.34834585e-09 -1.53168922e-09] [-3.93236773e-09 -1.14369018e-10 -1.53168922e-09] [ 2.06523034e-09 -3.34834585e-09 -1.53168922e-09] [ 1.86713739e-09 3.46271486e-09 -1.53168922e-09] [ 3.93236773e-09 1.14369018e-10 -1.53168922e-09] [-2.06523034e-09 3.34834585e-09 -1.53168922e-09] [-1.86713739e-09 -3.46271486e-09 -1.53168922e-09] [ 1.86713739e-09 -3.46271486e-09 1.53168922e-09] [-3.93236773e-09 1.14369018e-10 1.53168922e-09] [ 2.06523034e-09 3.34834585e-09 1.53168922e-09] [-1.86713739e-09 3.46271486e-09 1.53168922e-09] [ 3.93236773e-09 -1.14369018e-10 1.53168922e-09] [-2.06523034e-09 -3.34834585e-09 1.53168922e-09]] stress = [ 1.50581140e-10 1.50581140e-10 1.40901063e-11 -4.59505965e-33 -8.84319641e-34 -2.48588058e-26] energy per atom = -5.494633190231377 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0